(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C21H19F9N2 — CID 150192606

IUPAC(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)NCCC[C@@H]2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F9N2/c1-11-5-15-17(3-2-4-31-18(15)9-16(11)21(28,29)30)32-10-12-6-13(19(22,23)24)8-14(7-12)20(25,26)27/h5-9,17,31-32H,2-4,10H2,1H3/t17-/m0/s1
InChIKeyFNTKEQCKYLGPCI-KRWDZBQOSA-N
MW470.38 g/mol
LogP7.09
Rot. Bonds3

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 150192606) has the molecular formula C21H19F9N2 and a molecular weight of 470.38 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
PubChem CID150192606
Molecular FormulaC21H19F9N2
Molecular Weight470.38 g/mol
Exact Mass470.14
IUPAC Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)NCCC[C@@H]2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F9N2/c1-11-5-15-17(3-2-4-31-18(15)9-16(11)21(28,29)30)32-10-12-6-13(19(22,23)24)8-14(7-12)20(25,26)27/h5-9,17,31-32H,2-4,10H2,1H3/t17-/m0/s1
InChIKeyFNTKEQCKYLGPCI-KRWDZBQOSA-N
XLogP7.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 90960631
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 150694846
2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine
CID 143161420
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 87846453
(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate
CID 159623094
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide
CID 59003177
(2R,6S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethylpiperidin-4-amine
CID 87152826
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 112732481
3-[(3,4,5-trimethoxyphenyl)methylamino]piperidin-2-one
CID 62093386
3-[[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]pyrrolidin-2-one
CID 11440334

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 150192606) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is Cc1cc2c(cc1C(F)(F)F)NCCC[C@@H]2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The InChIKey is FNTKEQCKYLGPCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F9N2/c1-11-5-15-17(3-2-4-31-18(15)9-16(11)21(28,29)30)32-10-12-6-13(19(22,23)24)8-14(7-12)20(25,26)27/h5-9,17,31-32H,2-4,10H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 470.38 g/mol, XLogP of 7.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 150192606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).