2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine

C19H27ClFNO — CID 175354033

IUPAC2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
SMILESNC1CCOC(CCC2CCC(c3ccc(Cl)cc3F)CC2)C1
InChIInChI=1S/C19H27ClFNO/c20-15-6-8-18(19(21)11-15)14-4-1-13(2-5-14)3-7-17-12-16(22)9-10-23-17/h6,8,11,13-14,16-17H,1-5,7,9-10,12,22H2
InChIKeyIPDWSWRNTBALJM-UHFFFAOYSA-N
MW339.88 g/mol
LogP5.04
Rot. Bonds4

About 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine

2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine (PubChem CID 175354033) has the molecular formula C19H27ClFNO and a molecular weight of 339.88 g/mol. Its IUPAC name is 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine.

Molecular Properties

Compound Name2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
PubChem CID175354033
Molecular FormulaC19H27ClFNO
Molecular Weight339.88 g/mol
Exact Mass339.18
IUPAC Name2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
SMILESNC1CCOC(CCC2CCC(c3ccc(Cl)cc3F)CC2)C1
InChIInChI=1S/C19H27ClFNO/c20-15-6-8-18(19(21)11-15)14-4-1-13(2-5-14)3-7-17-12-16(22)9-10-23-17/h6,8,11,13-14,16-17H,1-5,7,9-10,12,22H2
InChIKeyIPDWSWRNTBALJM-UHFFFAOYSA-N
XLogP5.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine?
The IUPAC name of 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine (CID 175354033) is 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine.
What is the SMILES notation for 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine?
The canonical SMILES for 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine is NC1CCOC(CCC2CCC(c3ccc(Cl)cc3F)CC2)C1.
What is the InChIKey of 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine?
The InChIKey is IPDWSWRNTBALJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFNO/c20-15-6-8-18(19(21)11-15)14-4-1-13(2-5-14)3-7-17-12-16(22)9-10-23-17/h6,8,11,13-14,16-17H,1-5,7,9-10,12,22H2.
What are the key properties of 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine?
2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine has a molecular weight of 339.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine is sourced from PubChem (CID 175354033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).