N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline

C10H13ClFN — CID 115214678

IUPACN-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline
SMILESCc1cc(N(C)CCCl)ccc1F
InChIInChI=1S/C10H13ClFN/c1-8-7-9(3-4-10(8)12)13(2)6-5-11/h3-4,7H,5-6H2,1-2H3
InChIKeyJHJBTRJJBPBMFN-UHFFFAOYSA-N
MW201.67 g/mol
LogP2.81
Rot. Bonds3

About N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline

N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline (PubChem CID 115214678) has the molecular formula C10H13ClFN and a molecular weight of 201.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline
PubChem CID115214678
Molecular FormulaC10H13ClFN
Molecular Weight201.67 g/mol
Exact Mass201.07
IUPAC NameN-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline
SMILESCc1cc(N(C)CCCl)ccc1F
InChIInChI=1S/C10H13ClFN/c1-8-7-9(3-4-10(8)12)13(2)6-5-11/h3-4,7H,5-6H2,1-2H3
InChIKeyJHJBTRJJBPBMFN-UHFFFAOYSA-N
XLogP2.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline
CID 82122021
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
N-(azetidin-3-ylmethyl)-4-fluoro-N,3-dimethylaniline
CID 115207341
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
CID 115214767
4-fluoro-N,3-dimethyl-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239371
3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine
CID 115215920
3-bromo-N-(2-chloroethyl)-N-methylaniline
CID 82119005
2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221370
3-(3,4-difluoro-N-methylanilino)propan-1-ol
CID 110903439
N'-(3-chloro-4-methylphenyl)-N'-methylethane-1,2-diamine
CID 28772652
N'-(3,4-dimethylphenyl)-N,N,N'-trimethylethane-1,2-diamine;ethane
CID 144693045

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline?
The IUPAC name of N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline (CID 115214678) is N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline.
What is the SMILES notation for N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline?
The canonical SMILES for N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline is Cc1cc(N(C)CCCl)ccc1F.
What is the InChIKey of N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline?
The InChIKey is JHJBTRJJBPBMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN/c1-8-7-9(3-4-10(8)12)13(2)6-5-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline?
N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline has a molecular weight of 201.67 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline is sourced from PubChem (CID 115214678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).