1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine

C9H10Cl2FN — CID 115263220

IUPAC1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
SMILESCN(CCl)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10Cl2FN/c1-13(6-10)5-7-2-3-9(12)8(11)4-7/h2-4H,5-6H2,1H3
InChIKeySWAGQDNHBKUSFP-UHFFFAOYSA-N
MW222.09 g/mol
LogP3.11
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine

1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine (PubChem CID 115263220) has the molecular formula C9H10Cl2FN and a molecular weight of 222.09 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
PubChem CID115263220
Molecular FormulaC9H10Cl2FN
Molecular Weight222.09 g/mol
Exact Mass221.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
SMILESCN(CCl)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10Cl2FN/c1-13(6-10)5-7-2-3-9(12)8(11)4-7/h2-4H,5-6H2,1H3
InChIKeySWAGQDNHBKUSFP-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 103038141
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 120849776
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129465
N-(chloromethyl)-1-(2,4-dichlorophenyl)-N-methylmethanamine
CID 115263252
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139194
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine (CID 115263220) is 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine is CN(CCl)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine?
The InChIKey is SWAGQDNHBKUSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2FN/c1-13(6-10)5-7-2-3-9(12)8(11)4-7/h2-4H,5-6H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine?
1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine has a molecular weight of 222.09 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine is sourced from PubChem (CID 115263220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).