4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine

C11H13ClFN — CID 170486783

IUPAC4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine
SMILESCc1cc(F)c(C=CCCN)cc1Cl
InChIInChI=1S/C11H13ClFN/c1-8-6-11(13)9(7-10(8)12)4-2-3-5-14/h2,4,6-7H,3,5,14H2,1H3
InChIKeyNBLCCBMKFSUZSB-UHFFFAOYSA-N
MW213.68 g/mol
LogP3.15
Rot. Bonds3

About 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine

4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine (PubChem CID 170486783) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine
PubChem CID170486783
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine
SMILESCc1cc(F)c(C=CCCN)cc1Cl
InChIInChI=1S/C11H13ClFN/c1-8-6-11(13)9(7-10(8)12)4-2-3-5-14/h2,4,6-7H,3,5,14H2,1H3
InChIKeyNBLCCBMKFSUZSB-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
4-(4-chloro-2-fluoro-5-methylphenyl)but-3-enamide
CID 170797729
4-(2,6-dichloro-4-fluorophenyl)but-3-en-1-amine
CID 170486757
4-(2-fluoro-3-methylphenyl)but-3-en-1-amine
CID 170486516
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
CID 170492072
4-(4-aminobut-1-enyl)-3,5-dichloroaniline
CID 170487000
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 76997063
4-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 170486532
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
3-(4-aminobut-1-enyl)-4-methylphenol
CID 170486573
4-(4-aminobut-1-enyl)-3,5-difluoroaniline
CID 170487004

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine?
The IUPAC name of 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine (CID 170486783) is 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine?
The canonical SMILES for 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine is Cc1cc(F)c(C=CCCN)cc1Cl.
What is the InChIKey of 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine?
The InChIKey is NBLCCBMKFSUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-8-6-11(13)9(7-10(8)12)4-2-3-5-14/h2,4,6-7H,3,5,14H2,1H3.
What are the key properties of 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine?
4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine has a molecular weight of 213.68 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 170486783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).