N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine

C9H11ClFN — CID 123216926

IUPACN-chloro-1-(3-fluoro-2-methylphenyl)ethanamine
SMILESCc1c(F)cccc1C(C)NCl
InChIInChI=1S/C9H11ClFN/c1-6-8(7(2)12-10)4-3-5-9(6)11/h3-5,7,12H,1-2H3
InChIKeyZHSQVVWIJQWTML-UHFFFAOYSA-N
MW187.65 g/mol
LogP2.94
Rot. Bonds2

About N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine

N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine (PubChem CID 123216926) has the molecular formula C9H11ClFN and a molecular weight of 187.65 g/mol. Its IUPAC name is N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-chloro-1-(3-fluoro-2-methylphenyl)ethanamine
PubChem CID123216926
Molecular FormulaC9H11ClFN
Molecular Weight187.65 g/mol
Exact Mass187.06
IUPAC NameN-chloro-1-(3-fluoro-2-methylphenyl)ethanamine
SMILESCc1c(F)cccc1C(C)NCl
InChIInChI=1S/C9H11ClFN/c1-6-8(7(2)12-10)4-3-5-9(6)11/h3-5,7,12H,1-2H3
InChIKeyZHSQVVWIJQWTML-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-methylbenzene;2-methylpropane
CID 159186577
(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 55253692
1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
CID 139403065
(1S)-2,2-difluoro-1-(3-fluoro-2-methylphenyl)ethanamine
CID 130700725
2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethanamine;hydrochloride
CID 166403152
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
(1R)-1-(3-fluoro-2-methylphenyl)propan-1-amine
CID 45072383
(2S,3S)-3-amino-1,1,1-trifluoro-3-(3-fluoro-2-methylphenyl)propan-2-ol;hydrochloride
CID 171267758
N-[1-[2-(3-fluoro-2-methylphenyl)phenyl]ethyl]propan-1-amine
CID 115502854
2-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43194893

Frequently Asked Questions

What is the IUPAC name of N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine?
The IUPAC name of N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine (CID 123216926) is N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine.
What is the SMILES notation for N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine?
The canonical SMILES for N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine is Cc1c(F)cccc1C(C)NCl.
What is the InChIKey of N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine?
The InChIKey is ZHSQVVWIJQWTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN/c1-6-8(7(2)12-10)4-3-5-9(6)11/h3-5,7,12H,1-2H3.
What are the key properties of N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine?
N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine has a molecular weight of 187.65 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-(3-fluoro-2-methylphenyl)ethanamine is sourced from PubChem (CID 123216926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).