N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine

C16H18ClFN2 — CID 105383645

IUPACN-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine
SMILESCCCCN(c1ccccc1)c1nccc(CCl)c1F
InChIInChI=1S/C16H18ClFN2/c1-2-3-11-20(14-7-5-4-6-8-14)16-15(18)13(12-17)9-10-19-16/h4-10H,2-3,11-12H2,1H3
InChIKeyYETCVUDYMVFZHQ-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.90
Rot. Bonds6

About N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine

N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine (PubChem CID 105383645) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine.

Molecular Properties

Compound NameN-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine
PubChem CID105383645
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC NameN-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine
SMILESCCCCN(c1ccccc1)c1nccc(CCl)c1F
InChIInChI=1S/C16H18ClFN2/c1-2-3-11-20(14-7-5-4-6-8-14)16-15(18)13(12-17)9-10-19-16/h4-10H,2-3,11-12H2,1H3
InChIKeyYETCVUDYMVFZHQ-UHFFFAOYSA-N
XLogP4.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.90
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

N-butan-2-yl-N-butyl-4-(chloromethyl)-3-fluoropyridin-2-amine
CID 105383556
4-(chloromethyl)-3-fluoro-N-methyl-N-propylpyridin-2-amine
CID 105383465
N-benzyl-4-(chloromethyl)-N-ethyl-3-fluoropyridin-2-amine
CID 105383463
N-ethyl-4-(ethylaminomethyl)-3-fluoro-N-phenylpyridin-2-amine
CID 105388874
3-(N-butylanilino)pyrazine-2-carboxylic acid
CID 64584671
2-(N-butylanilino)pyridine-3-carbonitrile
CID 64586169
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
4-(chloromethyl)-3-fluoro-N-(2-fluorophenyl)-N-methylpyridin-2-amine
CID 105383580
4-(chloromethyl)-N-ethyl-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
CID 105383537
4-(chloromethyl)-N-cyclopropyl-N-ethyl-3-fluoropyridin-2-amine
CID 105383476
[5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol
CID 64585227
N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
CID 105383553

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine?
The IUPAC name of N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine (CID 105383645) is N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine.
What is the SMILES notation for N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine?
The canonical SMILES for N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine is CCCCN(c1ccccc1)c1nccc(CCl)c1F.
What is the InChIKey of N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine?
The InChIKey is YETCVUDYMVFZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-2-3-11-20(14-7-5-4-6-8-14)16-15(18)13(12-17)9-10-19-16/h4-10H,2-3,11-12H2,1H3.
What are the key properties of N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine?
N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine has a molecular weight of 292.79 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(chloromethyl)-3-fluoro-N-phenylpyridin-2-amine is sourced from PubChem (CID 105383645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).