(1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C17H23F2N — CID 115400732

IUPAC(1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCc2ccc(F)c(F)c2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H23F2N/c1-16(2)12-6-7-17(3,9-12)15(16)20-10-11-4-5-13(18)14(19)8-11/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/t12-,15?,17+/m0/s1
InChIKeyMQFMPNYBZIEOHN-CZZJGDGRSA-N
MW279.37 g/mol
LogP4.27
Rot. Bonds3

About (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400732) has the molecular formula C17H23F2N and a molecular weight of 279.37 g/mol. Its IUPAC name is (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400732
Molecular FormulaC17H23F2N
Molecular Weight279.37 g/mol
Exact Mass279.18
IUPAC Name(1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCc2ccc(F)c(F)c2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H23F2N/c1-16(2)12-6-7-17(3,9-12)15(16)20-10-11-4-5-13(18)14(19)8-11/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/t12-,15?,17+/m0/s1
InChIKeyMQFMPNYBZIEOHN-CZZJGDGRSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400708
(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 66674772
N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82819008
2-fluoro-5-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]benzamide
CID 115400531
N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79958969
4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline
CID 114547589
N-[(3,4-difluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62396100
N-[(2-chloro-6-methoxyphenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104816003
(1R,4S)-1,3,3-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
CID 115400230
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400922
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754
(1R,4S)-1,3,3-trimethyl-N-[(4-methylcyclohexyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115400799

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400732) is (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(NCc2ccc(F)c(F)c2)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is MQFMPNYBZIEOHN-CZZJGDGRSA-N. The full InChI is InChI=1S/C17H23F2N/c1-16(2)12-6-7-17(3,9-12)15(16)20-10-11-4-5-13(18)14(19)8-11/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/t12-,15?,17+/m0/s1.
What are the key properties of (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 279.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[(3,4-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).