(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide

C14H17ClFNO — CID 6166283

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO/c1-10(2)8-9-17-14(18)7-6-11-12(15)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3,(H,17,18)/b7-6+
InChIKeyHQOBAOBCNUQQDS-VOTSOKGWSA-N
MW269.75 g/mol
LogP3.65
Rot. Bonds5

About (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide (PubChem CID 6166283) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
PubChem CID6166283
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO/c1-10(2)8-9-17-14(18)7-6-11-12(15)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3,(H,17,18)/b7-6+
InChIKeyHQOBAOBCNUQQDS-VOTSOKGWSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769871
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 898247
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide (CID 6166283) is (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide is CC(C)CCNC(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide?
The InChIKey is HQOBAOBCNUQQDS-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-10(2)8-9-17-14(18)7-6-11-12(15)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide has a molecular weight of 269.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 6166283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).