4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine

C18H30ClF2N — CID 89112692

IUPAC4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine
SMILESNC1CCC(C2CCC(C3CCC(Cl)CC3F)CC2F)CC1
InChIInChI=1S/C18H30ClF2N/c19-13-4-8-16(18(21)10-13)12-3-7-15(17(20)9-12)11-1-5-14(22)6-2-11/h11-18H,1-10,22H2
InChIKeyMRIHBQNJBIZXAU-UHFFFAOYSA-N
MW333.89 g/mol
LogP5.00
Rot. Bonds2

About 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine

4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine (PubChem CID 89112692) has the molecular formula C18H30ClF2N and a molecular weight of 333.89 g/mol. Its IUPAC name is 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine
PubChem CID89112692
Molecular FormulaC18H30ClF2N
Molecular Weight333.89 g/mol
Exact Mass333.20
IUPAC Name4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine
SMILESNC1CCC(C2CCC(C3CCC(Cl)CC3F)CC2F)CC1
InChIInChI=1S/C18H30ClF2N/c19-13-4-8-16(18(21)10-13)12-3-7-15(17(20)9-12)11-1-5-14(22)6-2-11/h11-18H,1-10,22H2
InChIKeyMRIHBQNJBIZXAU-UHFFFAOYSA-N
XLogP5.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.89
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,4-difluorocyclohexyl)-3-fluorocyclohexyl]cyclohexan-1-amine
CID 70820162
4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine
CID 156811577
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
4-(2-cycloheptylcyclobutyl)cyclononan-1-amine
CID 139360587
[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone
CID 140845384
4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine
CID 163938410
5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane
CID 89312008
5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
CID 88960394
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
3-fluoro-4-(4-methylcyclohexyl)cyclohexan-1-ol
CID 70887654
1-(difluoromethyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane
CID 71119881

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine (CID 89112692) is 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine is NC1CCC(C2CCC(C3CCC(Cl)CC3F)CC2F)CC1.
What is the InChIKey of 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine?
The InChIKey is MRIHBQNJBIZXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClF2N/c19-13-4-8-16(18(21)10-13)12-3-7-15(17(20)9-12)11-1-5-14(22)6-2-11/h11-18H,1-10,22H2.
What are the key properties of 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine?
4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine has a molecular weight of 333.89 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 89112692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).