7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C22H26ClF3N2 — CID 58495698

IUPAC7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H](CCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F
InChIInChI=1S/C22H26ClF3N2/c1-15(22(24,25)26)2-3-16-4-6-17(7-5-16)14-28-21-19-11-13-27-12-10-18(19)8-9-20(21)23/h4-9,15,27-28H,2-3,10-14H2,1H3/t15-/m0/s1
InChIKeyRNVXESFTRRULGI-HNNXBMFYSA-N
MW410.91 g/mol
LogP5.77
Rot. Bonds6

About 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 58495698) has the molecular formula C22H26ClF3N2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID58495698
Molecular FormulaC22H26ClF3N2
Molecular Weight410.91 g/mol
Exact Mass410.17
IUPAC Name7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H](CCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F
InChIInChI=1S/C22H26ClF3N2/c1-15(22(24,25)26)2-3-16-4-6-17(7-5-16)14-28-21-19-11-13-27-12-10-18(19)8-9-20(21)23/h4-9,15,27-28H,2-3,10-14H2,1H3/t15-/m0/s1
InChIKeyRNVXESFTRRULGI-HNNXBMFYSA-N
XLogP5.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 58495698) is 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is C[C@@H](CCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.
What is the InChIKey of 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is RNVXESFTRRULGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClF3N2/c1-15(22(24,25)26)2-3-16-4-6-17(7-5-16)14-28-21-19-11-13-27-12-10-18(19)8-9-20(21)23/h4-9,15,27-28H,2-3,10-14H2,1H3/t15-/m0/s1.
What are the key properties of 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 410.91 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 58495698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).