1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea

C19H28FN3O — CID 155742466

IUPAC1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea
SMILESCNc1cc(NC(=O)NC2CCC3(CCCCC3)CC2)ccc1F
InChIInChI=1S/C19H28FN3O/c1-21-17-13-15(5-6-16(17)20)23-18(24)22-14-7-11-19(12-8-14)9-3-2-4-10-19/h5-6,13-14,21H,2-4,7-12H2,1H3,(H2,22,23,24)
InChIKeySNUOGTVJTLHJMC-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.88
Rot. Bonds3

About 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea

1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea (PubChem CID 155742466) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea.

Molecular Properties

Compound Name1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea
PubChem CID155742466
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea
SMILESCNc1cc(NC(=O)NC2CCC3(CCCCC3)CC2)ccc1F
InChIInChI=1S/C19H28FN3O/c1-21-17-13-15(5-6-16(17)20)23-18(24)22-14-7-11-19(12-8-14)9-3-2-4-10-19/h5-6,13-14,21H,2-4,7-12H2,1H3,(H2,22,23,24)
InChIKeySNUOGTVJTLHJMC-UHFFFAOYSA-N
XLogP4.88
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 47162368
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CID 166229686
1-cyclohexyl-3-(3-fluoro-4-hydroxyphenyl)urea
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5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
1-(5-chloro-2-fluorophenyl)-3-cyclohexylurea
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CID 112990296
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
4-fluoro-3-(spiro[4.5]decan-8-ylamino)benzamide
CID 114817334
1-(5-amino-2-fluorophenyl)-3-cyclohexylurea
CID 16777424
2-fluoro-5-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61185098
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
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CID 86830681

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea?
The IUPAC name of 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea (CID 155742466) is 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea.
What is the SMILES notation for 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea?
The canonical SMILES for 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea is CNc1cc(NC(=O)NC2CCC3(CCCCC3)CC2)ccc1F.
What is the InChIKey of 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea?
The InChIKey is SNUOGTVJTLHJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-21-17-13-15(5-6-16(17)20)23-18(24)22-14-7-11-19(12-8-14)9-3-2-4-10-19/h5-6,13-14,21H,2-4,7-12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea?
1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea has a molecular weight of 333.45 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(methylamino)phenyl]-3-spiro[5.5]undecan-3-ylurea is sourced from PubChem (CID 155742466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).