1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea

C16H14F2N2O2 — CID 92713549

IUPAC1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C16H14F2N2O2/c17-13-6-5-11(8-14(13)18)19-16(21)20-12-7-10-3-1-2-4-15(10)22-9-12/h1-6,8,12H,7,9H2,(H2,19,20,21)/t12-/m0/s1
InChIKeyIRMTYVGUSOPZEG-LBPRGKRZSA-N
MW304.30 g/mol
LogP3.09
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea

1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea (PubChem CID 92713549) has the molecular formula C16H14F2N2O2 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
PubChem CID92713549
Molecular FormulaC16H14F2N2O2
Molecular Weight304.30 g/mol
Exact Mass304.10
IUPAC Name1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)N[C@@H]1COc2ccccc2C1
InChIInChI=1S/C16H14F2N2O2/c17-13-6-5-11(8-14(13)18)19-16(21)20-12-7-10-3-1-2-4-15(10)22-9-12/h1-6,8,12H,7,9H2,(H2,19,20,21)/t12-/m0/s1
InChIKeyIRMTYVGUSOPZEG-LBPRGKRZSA-N
XLogP3.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(4-fluorophenyl)urea
CID 92713508
1-(3-acetylphenyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea
CID 22580776
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(3-ethylphenyl)urea
CID 92713540
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 92713528
1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 22580866
4-chloro-N-(3,4-dihydro-2H-chromen-3-yl)benzamide
CID 110751510
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
3-(2,5-difluorophenyl)-N-(3,4-dihydro-2H-chromen-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 91642654
1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 118770631

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea (CID 92713549) is 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea is O=C(Nc1ccc(F)c(F)c1)N[C@@H]1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
The InChIKey is IRMTYVGUSOPZEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14F2N2O2/c17-13-6-5-11(8-14(13)18)19-16(21)20-12-7-10-3-1-2-4-15(10)22-9-12/h1-6,8,12H,7,9H2,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea?
1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea has a molecular weight of 304.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea is sourced from PubChem (CID 92713549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).