3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol

C18H21F8NO2 — CID 172583895

IUPAC3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol
SMILESOC(CCN(C(F)(F)F)C(F)(F)F)c1cccc(OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C18H21F8NO2/c19-16(20)7-4-12(5-8-16)11-29-14-3-1-2-13(10-14)15(28)6-9-27(17(21,22)23)18(24,25)26/h1-3,10,12,15,28H,4-9,11H2
InChIKeyXQPNSSXAWRYDQY-UHFFFAOYSA-N
MW435.36 g/mol
LogP5.66
Rot. Bonds7

About 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol

3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol (PubChem CID 172583895) has the molecular formula C18H21F8NO2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol
PubChem CID172583895
Molecular FormulaC18H21F8NO2
Molecular Weight435.36 g/mol
Exact Mass435.14
IUPAC Name3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol
SMILESOC(CCN(C(F)(F)F)C(F)(F)F)c1cccc(OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C18H21F8NO2/c19-16(20)7-4-12(5-8-16)11-29-14-3-1-2-13(10-14)15(28)6-9-27(17(21,22)23)18(24,25)26/h1-3,10,12,15,28H,4-9,11H2
InChIKeyXQPNSSXAWRYDQY-UHFFFAOYSA-N
XLogP5.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 172583864
CID 172583864
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol
CID 90405447
CID 172583865
CID 172583865
1-[3-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 142795569
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
(1R)-1-[3-(cyclohexylmethoxy)phenyl]-5-iminohexan-1-ol
CID 157299159
cis-(1R,3S)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol
CID 25256210
3-amino-1-[3-(oxan-3-ylmethoxy)phenyl]propan-1-ol
CID 123649469
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449

Frequently Asked Questions

What is the IUPAC name of 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol?
The IUPAC name of 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol (CID 172583895) is 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol.
What is the SMILES notation for 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol?
The canonical SMILES for 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol is OC(CCN(C(F)(F)F)C(F)(F)F)c1cccc(OCC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol?
The InChIKey is XQPNSSXAWRYDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F8NO2/c19-16(20)7-4-12(5-8-16)11-29-14-3-1-2-13(10-14)15(28)6-9-27(17(21,22)23)18(24,25)26/h1-3,10,12,15,28H,4-9,11H2.
What are the key properties of 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol?
3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol has a molecular weight of 435.36 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 172583895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).