1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride

C17H18ClF2N3O2 — CID 66935452

IUPAC1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride
SMILESCl.O=C(Nc1cccc(OC(F)F)c1)Nc1ccc2c(c1)CCNC2
InChIInChI=1S/C17H17F2N3O2.ClH/c18-16(19)24-15-3-1-2-13(9-15)21-17(23)22-14-5-4-12-10-20-7-6-11(12)8-14;/h1-5,8-9,16,20H,6-7,10H2,(H2,21,22,23);1H
InChIKeyNKRJIMJTEHKBDD-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.00
Rot. Bonds4

About 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride

1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride (PubChem CID 66935452) has the molecular formula C17H18ClF2N3O2 and a molecular weight of 369.80 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride
PubChem CID66935452
Molecular FormulaC17H18ClF2N3O2
Molecular Weight369.80 g/mol
Exact Mass369.11
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride
SMILESCl.O=C(Nc1cccc(OC(F)F)c1)Nc1ccc2c(c1)CCNC2
InChIInChI=1S/C17H17F2N3O2.ClH/c18-16(19)24-15-3-1-2-13(9-15)21-17(23)22-14-5-4-12-10-20-7-6-11(12)8-14;/h1-5,8-9,16,20H,6-7,10H2,(H2,21,22,23);1H
InChIKeyNKRJIMJTEHKBDD-UHFFFAOYSA-N
XLogP4.00
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955
1-[3-(dimethylamino)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66935946
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
1-[3-(difluoromethoxy)phenyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55831507
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-(cyclohexylmethyl)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66936252
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119280792
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide;hydrochloride
CID 119581054
1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771
1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea
CID 70694281
2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride
CID 140772815
1-[3-(difluoromethoxy)phenyl]-3-(oxan-4-yl)urea
CID 86776784

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride (CID 66935452) is 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride is Cl.O=C(Nc1cccc(OC(F)F)c1)Nc1ccc2c(c1)CCNC2.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride?
The InChIKey is NKRJIMJTEHKBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2.ClH/c18-16(19)24-15-3-1-2-13(9-15)21-17(23)22-14-5-4-12-10-20-7-6-11(12)8-14;/h1-5,8-9,16,20H,6-7,10H2,(H2,21,22,23);1H.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride?
1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride has a molecular weight of 369.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride is sourced from PubChem (CID 66935452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).