[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea

C13H17F2N3O — CID 173222683

IUPAC[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea
SMILESNC(=O)Nc1cccc(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H17F2N3O/c14-13(15)4-6-18(7-5-13)9-10-2-1-3-11(8-10)17-12(16)19/h1-3,8H,4-7,9H2,(H3,16,17,19)
InChIKeyVVNGIGDVUUPCKI-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.41
Rot. Bonds3

About [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea

[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea (PubChem CID 173222683) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea
PubChem CID173222683
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea
SMILESNC(=O)Nc1cccc(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H17F2N3O/c14-13(15)4-6-18(7-5-13)9-10-2-1-3-11(8-10)17-12(16)19/h1-3,8H,4-7,9H2,(H3,16,17,19)
InChIKeyVVNGIGDVUUPCKI-UHFFFAOYSA-N
XLogP2.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-4,4-difluoropiperidine
CID 86686688
N-[3-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 75494688
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
1-amino-N-[3-(thiomorpholin-4-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119869772
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
[3-(morpholin-4-ylmethyl)phenyl]thiourea
CID 97033783
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 110921338
2-hydroxyethyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 79345593
(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 61178548
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
1-(2-amino-2-oxoethyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 131935611

Frequently Asked Questions

What is the IUPAC name of [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea?
The IUPAC name of [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea (CID 173222683) is [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea is NC(=O)Nc1cccc(CN2CCC(F)(F)CC2)c1.
What is the InChIKey of [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea?
The InChIKey is VVNGIGDVUUPCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c14-13(15)4-6-18(7-5-13)9-10-2-1-3-11(8-10)17-12(16)19/h1-3,8H,4-7,9H2,(H3,16,17,19).
What are the key properties of [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea?
[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea has a molecular weight of 269.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 173222683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).