N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine

C13H16Cl2FNO — CID 106299696

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine
SMILESFc1cc(Cl)ccc1CNC1(CCl)CCOCC1
InChIInChI=1S/C13H16Cl2FNO/c14-9-13(3-5-18-6-4-13)17-8-10-1-2-11(15)7-12(10)16/h1-2,7,17H,3-6,8-9H2
InChIKeyVSKRGWAPZGOMJW-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.36
Rot. Bonds4

About N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine

N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine (PubChem CID 106299696) has the molecular formula C13H16Cl2FNO and a molecular weight of 292.18 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine
PubChem CID106299696
Molecular FormulaC13H16Cl2FNO
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine
SMILESFc1cc(Cl)ccc1CNC1(CCl)CCOCC1
InChIInChI=1S/C13H16Cl2FNO/c14-9-13(3-5-18-6-4-13)17-8-10-1-2-11(15)7-12(10)16/h1-2,7,17H,3-6,8-9H2
InChIKeyVSKRGWAPZGOMJW-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine
CID 65024824
3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
CID 114861921
1-(chloromethyl)-N-[(2,4-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 65030140
4-(chloromethyl)-N-(quinolin-2-ylmethyl)oxan-4-amine
CID 106299799
4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
CID 114853535
N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine
CID 114841278
4-(chloromethyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)oxan-4-amine
CID 106299678
N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107423450
1-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 65029735
N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine
CID 115758053
1-(chloromethyl)-N-[(4-fluoro-2-methylphenyl)methyl]cyclopentan-1-amine
CID 114349116

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine (CID 106299696) is N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine is Fc1cc(Cl)ccc1CNC1(CCl)CCOCC1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine?
The InChIKey is VSKRGWAPZGOMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO/c14-9-13(3-5-18-6-4-13)17-8-10-1-2-11(15)7-12(10)16/h1-2,7,17H,3-6,8-9H2.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine has a molecular weight of 292.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine is sourced from PubChem (CID 106299696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).