(3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine

C20H29ClFNO2 — CID 153338443

IUPAC(3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine
SMILESCO[C@@H]1COCC[C@@H]1NCCC1CCC(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H29ClFNO2/c1-24-20-13-25-11-9-19(20)23-10-8-14-2-4-15(5-3-14)17-7-6-16(22)12-18(17)21/h6-7,12,14-15,19-20,23H,2-5,8-11,13H2,1H3/t14?,15?,19-,20+/m0/s1
InChIKeyBNIPHUFTPGSJRW-ZRLQOBAPSA-N
MW369.91 g/mol
LogP4.54
Rot. Bonds6

About (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine

(3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine (PubChem CID 153338443) has the molecular formula C20H29ClFNO2 and a molecular weight of 369.91 g/mol. Its IUPAC name is (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine.

Molecular Properties

Compound Name(3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine
PubChem CID153338443
Molecular FormulaC20H29ClFNO2
Molecular Weight369.91 g/mol
Exact Mass369.19
IUPAC Name(3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine
SMILESCO[C@@H]1COCC[C@@H]1NCCC1CCC(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H29ClFNO2/c1-24-20-13-25-11-9-19(20)23-10-8-14-2-4-15(5-3-14)17-7-6-16(22)12-18(17)21/h6-7,12,14-15,19-20,23H,2-5,8-11,13H2,1H3/t14?,15?,19-,20+/m0/s1
InChIKeyBNIPHUFTPGSJRW-ZRLQOBAPSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine with MolForge

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Related Compounds

N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-fluorooxan-4-amine
CID 153087787
N-[2-[4-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338427
N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338550
4-[2-[4-(2-Chloro-4-fluorophenyl)cyclohexyl]ethylamino]oxan-3-ol
CID 153338566
N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
CID 147509623
[4-[2-[4-(2-Chloro-4-fluorophenyl)cyclohexyl]ethylamino]oxan-4-yl]methanol
CID 148217688
N-[2-[4-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
CID 153338462
N-[2-[4-(2-chloro-5-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
CID 153338477
N-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 155680915
N-[2-[4-(2-chloro-5-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 155680929
N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
CID 155757727
N-[2-[4-(2-chlorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338488

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine?
The IUPAC name of (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine (CID 153338443) is (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine.
What is the SMILES notation for (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine?
The canonical SMILES for (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine is CO[C@@H]1COCC[C@@H]1NCCC1CCC(c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine?
The InChIKey is BNIPHUFTPGSJRW-ZRLQOBAPSA-N. The full InChI is InChI=1S/C20H29ClFNO2/c1-24-20-13-25-11-9-19(20)23-10-8-14-2-4-15(5-3-14)17-7-6-16(22)12-18(17)21/h6-7,12,14-15,19-20,23H,2-5,8-11,13H2,1H3/t14?,15?,19-,20+/m0/s1.
What are the key properties of (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine?
(3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine has a molecular weight of 369.91 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine is sourced from PubChem (CID 153338443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).