1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea

C18H21ClFN3O — CID 2796383

IUPAC1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea
SMILESCCCCCc1ccc(NC(=O)NNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClFN3O/c1-2-3-4-5-13-6-8-14(9-7-13)21-18(24)23-22-15-10-11-17(20)16(19)12-15/h6-12,22H,2-5H2,1H3,(H2,21,23,24)
InChIKeyRKLKVQWWZYLMOP-UHFFFAOYSA-N
MW349.84 g/mol
LogP5.36
Rot. Bonds7

About 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea

1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea (PubChem CID 2796383) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea
PubChem CID2796383
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea
SMILESCCCCCc1ccc(NC(=O)NNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClFN3O/c1-2-3-4-5-13-6-8-14(9-7-13)21-18(24)23-22-15-10-11-17(20)16(19)12-15/h6-12,22H,2-5H2,1H3,(H2,21,23,24)
InChIKeyRKLKVQWWZYLMOP-UHFFFAOYSA-N
XLogP5.36
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.84
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea
CID 15020210
ethyl N-(3-chloro-4-fluoroanilino)carbamate
CID 12787058
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
5-chloro-N-(4-hexylphenyl)-2-hydroxybenzamide
CID 11994494
1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pentyl]-2-hydroxybenzamide
CID 69344827
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
N'-(3-chloro-4-fluorophenyl)-N-pentylpropanediamide
CID 108951922

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea?
The IUPAC name of 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea (CID 2796383) is 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea?
The canonical SMILES for 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea is CCCCCc1ccc(NC(=O)NNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea?
The InChIKey is RKLKVQWWZYLMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O/c1-2-3-4-5-13-6-8-14(9-7-13)21-18(24)23-22-15-10-11-17(20)16(19)12-15/h6-12,22H,2-5H2,1H3,(H2,21,23,24).
What are the key properties of 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea?
1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea has a molecular weight of 349.84 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea is sourced from PubChem (CID 2796383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).