N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine

C21H31ClFNO2 — CID 147509623

IUPACN-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
SMILESCOCC1(NCCC2CCC(c3cccc(F)c3Cl)CC2)CCOCC1
InChIInChI=1S/C21H31ClFNO2/c1-25-15-21(10-13-26-14-11-21)24-12-9-16-5-7-17(8-6-16)18-3-2-4-19(23)20(18)22/h2-4,16-17,24H,5-15H2,1H3
InChIKeyFJAQTTFMTGVVOJ-UHFFFAOYSA-N
MW383.94 g/mol
LogP4.93
Rot. Bonds7

About N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine

N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine (PubChem CID 147509623) has the molecular formula C21H31ClFNO2 and a molecular weight of 383.94 g/mol. Its IUPAC name is N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine.

Molecular Properties

Compound NameN-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
PubChem CID147509623
Molecular FormulaC21H31ClFNO2
Molecular Weight383.94 g/mol
Exact Mass383.20
IUPAC NameN-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
SMILESCOCC1(NCCC2CCC(c3cccc(F)c3Cl)CC2)CCOCC1
InChIInChI=1S/C21H31ClFNO2/c1-25-15-21(10-13-26-14-11-21)24-12-9-16-5-7-17(8-6-16)18-3-2-4-19(23)20(18)22/h2-4,16-17,24H,5-15H2,1H3
InChIKeyFJAQTTFMTGVVOJ-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.94
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
[4-[2-[4-(2-Chloro-4-fluorophenyl)cyclohexyl]ethylamino]oxan-4-yl]methanol
CID 148217688
N-[2-[4-(2,4-difluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
CID 153338425
(3S,4S)-N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-3-methoxyoxan-4-amine
CID 153338443
4-[2-[4-(2-Chloro-3-fluorophenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 153338454
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine?
The IUPAC name of N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine (CID 147509623) is N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine.
What is the SMILES notation for N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine?
The canonical SMILES for N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine is COCC1(NCCC2CCC(c3cccc(F)c3Cl)CC2)CCOCC1.
What is the InChIKey of N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine?
The InChIKey is FJAQTTFMTGVVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFNO2/c1-25-15-21(10-13-26-14-11-21)24-12-9-16-5-7-17(8-6-16)18-3-2-4-19(23)20(18)22/h2-4,16-17,24H,5-15H2,1H3.
What are the key properties of N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine?
N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine has a molecular weight of 383.94 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-chloro-3-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine is sourced from PubChem (CID 147509623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).