(1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine

C17H20Cl2F3N — CID 139448885

IUPAC(1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine
SMILESCN(C)[C@@H]1CC[C@H]2C(Cl)(Cl)C[C@@]2(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20Cl2F3N/c1-23(2)13-6-7-14-15(9-13,10-16(14,18)19)11-4-3-5-12(8-11)17(20,21)22/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyCLEDYCXCUUHCIL-RBSFLKMASA-N
MW366.25 g/mol
LogP5.25
Rot. Bonds2

About (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine

(1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine (PubChem CID 139448885) has the molecular formula C17H20Cl2F3N and a molecular weight of 366.25 g/mol. Its IUPAC name is (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine.

Molecular Properties

Compound Name(1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine
PubChem CID139448885
Molecular FormulaC17H20Cl2F3N
Molecular Weight366.25 g/mol
Exact Mass365.09
IUPAC Name(1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine
SMILESCN(C)[C@@H]1CC[C@H]2C(Cl)(Cl)C[C@@]2(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20Cl2F3N/c1-23(2)13-6-7-14-15(9-13,10-16(14,18)19)11-4-3-5-12(8-11)17(20,21)22/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyCLEDYCXCUUHCIL-RBSFLKMASA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 98043441
3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955702
(1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 175074556
9-methyl-3-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955706
2,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 64754384
(1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride
CID 139433706
cis-(1R,3R)-3-amino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 139444270
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
1-(1-tert-butylcyclohexyl)-3-(trifluoromethyl)benzene
CID 59590181
N,N-dimethyl-6-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 25125378
2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 117272242

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine?
The IUPAC name of (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine (CID 139448885) is (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine.
What is the SMILES notation for (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine?
The canonical SMILES for (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine is CN(C)[C@@H]1CC[C@H]2C(Cl)(Cl)C[C@@]2(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine?
The InChIKey is CLEDYCXCUUHCIL-RBSFLKMASA-N. The full InChI is InChI=1S/C17H20Cl2F3N/c1-23(2)13-6-7-14-15(9-13,10-16(14,18)19)11-4-3-5-12(8-11)17(20,21)22/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine?
(1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine has a molecular weight of 366.25 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine is sourced from PubChem (CID 139448885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).