cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine

C19H26ClF2N — CID 153338627

IUPACcis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine
SMILESFc1ccc(C2CCC(CCN[C@H]3CC[C@@H](F)C3)CC2)c(Cl)c1
InChIInChI=1S/C19H26ClF2N/c20-19-12-16(22)6-8-18(19)14-3-1-13(2-4-14)9-10-23-17-7-5-15(21)11-17/h6,8,12-15,17,23H,1-5,7,9-11H2/t13?,14?,15-,17+/m1/s1
InChIKeyWQLAGSLYCWNOTJ-BOXZVXIZSA-N
MW341.87 g/mol
LogP5.62
Rot. Bonds5

About cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine

cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine (PubChem CID 153338627) has the molecular formula C19H26ClF2N and a molecular weight of 341.87 g/mol. Its IUPAC name is cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine
PubChem CID153338627
Molecular FormulaC19H26ClF2N
Molecular Weight341.87 g/mol
Exact Mass341.17
IUPAC Namecis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine
SMILESFc1ccc(C2CCC(CCN[C@H]3CC[C@@H](F)C3)CC2)c(Cl)c1
InChIInChI=1S/C19H26ClF2N/c20-19-12-16(22)6-8-18(19)14-3-1-13(2-4-14)9-10-23-17-7-5-15(21)11-17/h6,8,12-15,17,23H,1-5,7,9-11H2/t13?,14?,15-,17+/m1/s1
InChIKeyWQLAGSLYCWNOTJ-BOXZVXIZSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine (CID 153338627) is cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine is Fc1ccc(C2CCC(CCN[C@H]3CC[C@@H](F)C3)CC2)c(Cl)c1.
What is the InChIKey of cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine?
The InChIKey is WQLAGSLYCWNOTJ-BOXZVXIZSA-N. The full InChI is InChI=1S/C19H26ClF2N/c20-19-12-16(22)6-8-18(19)14-3-1-13(2-4-14)9-10-23-17-7-5-15(21)11-17/h6,8,12-15,17,23H,1-5,7,9-11H2/t13?,14?,15-,17+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine?
cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine has a molecular weight of 341.87 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorocyclopentan-1-amine is sourced from PubChem (CID 153338627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).