1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride

C12H14Cl2F3N3O — CID 165430475

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
SMILESCl.O=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@H]1CCNC1
InChIInChI=1S/C12H13ClF3N3O.ClH/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8;/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20);1H/t8-;/m0./s1
InChIKeyQZFRRFZZLVIQNK-QRPNPIFTSA-N
MW344.16 g/mol
LogP3.26
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride (PubChem CID 165430475) has the molecular formula C12H14Cl2F3N3O and a molecular weight of 344.16 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
PubChem CID165430475
Molecular FormulaC12H14Cl2F3N3O
Molecular Weight344.16 g/mol
Exact Mass343.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
SMILESCl.O=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@H]1CCNC1
InChIInChI=1S/C12H13ClF3N3O.ClH/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8;/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20);1H/t8-;/m0./s1
InChIKeyQZFRRFZZLVIQNK-QRPNPIFTSA-N
XLogP3.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216
1-(2-chloro-5-methylphenyl)-3-[(3S)-piperidin-3-yl]urea
CID 128753184
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-(2-chlorophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436699
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 165430440
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
N-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119452098
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 79741047
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
CID 21423298

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride (CID 165430475) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride is Cl.O=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@H]1CCNC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride?
The InChIKey is QZFRRFZZLVIQNK-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H13ClF3N3O.ClH/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8;/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20);1H/t8-;/m0./s1.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride has a molecular weight of 344.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride is sourced from PubChem (CID 165430475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).