N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine

C11H20ClF2NO — CID 107488096

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine
SMILESCOC1CCCC(N(CCCl)CC(F)F)C1
InChIInChI=1S/C11H20ClF2NO/c1-16-10-4-2-3-9(7-10)15(6-5-12)8-11(13)14/h9-11H,2-8H2,1H3
InChIKeyMRYBYDHQHMWFOU-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.75
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine (PubChem CID 107488096) has the molecular formula C11H20ClF2NO and a molecular weight of 255.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine
PubChem CID107488096
Molecular FormulaC11H20ClF2NO
Molecular Weight255.74 g/mol
Exact Mass255.12
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine
SMILESCOC1CCCC(N(CCCl)CC(F)F)C1
InChIInChI=1S/C11H20ClF2NO/c1-16-10-4-2-3-9(7-10)15(6-5-12)8-11(13)14/h9-11H,2-8H2,1H3
InChIKeyMRYBYDHQHMWFOU-UHFFFAOYSA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-difluoroethyl-(3-ethylcyclohexyl)amino]ethanol
CID 107485364
1-(chloromethoxy)-3-methoxycyclohexane
CID 79529091
2-[cyclohexyl(2,2-difluoroethyl)amino]ethanol
CID 62016408
3-methoxy-N-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 82721769
N-(4-chloro-1-methoxybutan-2-yl)-3-methoxycyclohexan-1-amine
CID 106152334
2-[(2-amino-2-oxoethyl)-(3-methoxycyclohexyl)amino]acetic acid
CID 107440104
1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848
N,N-bis(2-chloroethyl)cyclooctanamine
CID 11075940
N-(2-chloroethyl)-2,2-difluoro-N-[2-(2-methoxyethoxy)ethyl]ethanamine
CID 107487831
2-fluoro-2-(3-methoxycyclohexyl)acetic acid
CID 106873222
1-(3-methoxycyclohexyl)propan-2-ol
CID 79424348
N-(2-chloroethyl)-N-(3-methoxypropyl)cyclopropanamine
CID 63387922

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine (CID 107488096) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine is COC1CCCC(N(CCCl)CC(F)F)C1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine?
The InChIKey is MRYBYDHQHMWFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClF2NO/c1-16-10-4-2-3-9(7-10)15(6-5-12)8-11(13)14/h9-11H,2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine has a molecular weight of 255.74 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methoxycyclohexan-1-amine is sourced from PubChem (CID 107488096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).