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

C17H23F2NO — CID 115400528

IUPAC(1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cccc(OC(F)F)c2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H23F2NO/c1-16(2)11-7-8-17(3,10-11)14(16)20-12-5-4-6-13(9-12)21-15(18)19/h4-6,9,11,14-15,20H,7-8,10H2,1-3H3/t11-,14?,17+/m0/s1
InChIKeyQUVWWCPMXJNONQ-BLBWXKFCSA-N
MW295.37 g/mol
LogP4.91
Rot. Bonds4

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

(1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400528) has the molecular formula C17H23F2NO and a molecular weight of 295.37 g/mol. Its IUPAC name is (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400528
Molecular FormulaC17H23F2NO
Molecular Weight295.37 g/mol
Exact Mass295.17
IUPAC Name(1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cccc(OC(F)F)c2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H23F2NO/c1-16(2)11-7-8-17(3,10-11)14(16)20-12-5-4-6-13(9-12)21-15(18)19/h4-6,9,11,14-15,20H,7-8,10H2,1-3H3/t11-,14?,17+/m0/s1
InChIKeyQUVWWCPMXJNONQ-BLBWXKFCSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400669
(1R,4S)-N-[2-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400349
(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302678
N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82857919
2-fluoro-5-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]benzamide
CID 115400531
(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400420
3-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64754052
3-(difluoromethoxy)-N-(4-propylcyclohexyl)aniline
CID 43698673
5-bromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyridin-3-amine
CID 113423563
N-[3-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43783705
1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine
CID 115400788
4-[3-(difluoromethoxy)anilino]piperidine-1-carboxamide
CID 43783712

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400528) is (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(Nc2cccc(OC(F)F)c2)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is QUVWWCPMXJNONQ-BLBWXKFCSA-N. The full InChI is InChI=1S/C17H23F2NO/c1-16(2)11-7-8-17(3,10-11)14(16)20-12-5-4-6-13(9-12)21-15(18)19/h4-6,9,11,14-15,20H,7-8,10H2,1-3H3/t11-,14?,17+/m0/s1.
What are the key properties of (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 295.37 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).