1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine

C11H21ClFN — CID 81114643

IUPAC1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCCCF)CC1
InChIInChI=1S/C11H21ClFN/c1-10-3-5-11(9-12,6-4-10)14-8-2-7-13/h10,14H,2-9H2,1H3
InChIKeyMJPIWMNKISVNKF-UHFFFAOYSA-N
MW221.75 g/mol
LogP3.12
Rot. Bonds5

About 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine

1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine (PubChem CID 81114643) has the molecular formula C11H21ClFN and a molecular weight of 221.75 g/mol. Its IUPAC name is 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine
PubChem CID81114643
Molecular FormulaC11H21ClFN
Molecular Weight221.75 g/mol
Exact Mass221.13
IUPAC Name1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCCCF)CC1
InChIInChI=1S/C11H21ClFN/c1-10-3-5-11(9-12,6-4-10)14-8-2-7-13/h10,14H,2-9H2,1H3
InChIKeyMJPIWMNKISVNKF-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine
CID 65178436
1-(chloromethyl)-4-methyl-N-(3-phenoxypropyl)cyclohexan-1-amine
CID 65030424
1-(chloromethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexan-1-amine
CID 104567212
1-(chloromethyl)-4-methyl-N-[2-(2-methylpropoxy)ethyl]cyclohexan-1-amine
CID 106457696
1-(chloromethyl)-4-methyl-N-[2-(oxolan-2-yl)ethyl]cyclohexan-1-amine
CID 65165282
1-(chloromethyl)-3-methyl-N-octylcyclohexan-1-amine
CID 65029958
[1-(heptylamino)-4-methylcyclohexyl]methanol
CID 55086742
[4-methyl-1-(octylamino)cyclohexyl]methanol
CID 63476632
1-(chloromethyl)-4-methyl-N-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-amine
CID 107054051
4-[[1-(aminomethyl)-3-methylcyclopentyl]amino]butan-1-ol
CID 106841329
4-(chloromethyl)-N-(2-fluoroethyl)oxan-4-amine
CID 106300011
1-(chloromethyl)-N-[(4-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65029969

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine?
The IUPAC name of 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine (CID 81114643) is 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine is CC1CCC(CCl)(NCCCF)CC1.
What is the InChIKey of 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine?
The InChIKey is MJPIWMNKISVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClFN/c1-10-3-5-11(9-12,6-4-10)14-8-2-7-13/h10,14H,2-9H2,1H3.
What are the key properties of 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine?
1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine has a molecular weight of 221.75 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine is sourced from PubChem (CID 81114643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).